901753

(S)-6-Chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-benzo[d][1,3]oxazin-2-one

• 別名: Aryl halide chemistry informer library compound X17
• 実験式（ヒル表記法）: C₁₄H₉ClF₃NO₂
• CAS番号: 154598-52-4
• 分子量: 315.67
• UNSPSCコード: 41116107
• NACRES: NA.22

特性

• 形状: powder or crystals
• 利用可能性: available only in USA
• mp: 135 °C
• InChI: 1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
• InChI Key: XPOQHMRABVBWPR-ZDUSSCGKSA-N

詳細

アプリケーション

This product is Informer compound X17 of the Aryl Halide Chemistry Informer Library developed by chemists at Merck & Co., Inc., Kenilworth, NJ, U.S., which contains 18 drug-like molecules representative of those encountered in complex synthesis. By screening a new reaction against the Informer Library, chemists can directly compare and analyse a reaction′s successes and shortcomings among different methods and various research teams. It may also be used to facilitate deeper method development for performance or utility.

注意

Not fully tested.

その他情報

Chemistry informer libraries: a chemoinformatics enabled approach to evaluate and advance synthetic methods, Chem. Sci., 2016, 7, 2604-2613

安全性情報

• ピクトグラム: GHS08,GHS07,GHS09
• シグナルワード: Danger
• 危険有害性情報: H302,H360,H410
• 注意書き: P202 - P264 - P273 - P280 - P301 + P312 - P308 + P313
• 危険有害性の分類: Acute Tox. 4 Oral - Aquatic Acute 1 - Aquatic Chronic 1 - Repr. 1B
• 保管分類コード: 6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects
• WGK: WGK 3
• 引火点(°F): Not applicable
• 引火点(℃): Not applicable